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Tb2Nd(TlAg)2

Alexandria ALEX

Alex-ID: agm004550862 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Nd(TlAg)2
Alex-ID
agm004550862
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.94
ų
Cell a
4.9417
Å
Cell b
4.9417
Å
Cell c
9.1983
Å
α angle
74.42
°
β angle
74.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd(TlAg)2
Tb
2.00 · 28.6%
Nd
1.00 · 14.3%
Tl
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-25.7613
eV
Raw total energy
-25.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4194
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

TbAg2 TbNdTl2

Computed at

2022-06-21 23:26:44.391121

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004550862).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004550862
data_agm004550862
_cell_length_a     4.94166
_cell_length_b     4.94166
_cell_length_c     9.19834
_cell_angle_alpha  74.41803
_cell_angle_beta   74.41803
_cell_angle_gamma  60.00000
_cell_volume       184.93542
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.13318 0.13318 0.60046 1.00000
  Tb2 Tb 0.86682 0.86682 0.39954 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.73664 0.73664 0.79009 1.00000
  Tl2 Tl 0.26336 0.26336 0.20991 1.00000
  Ag1 Ag 0.56406 0.56406 0.30783 1.00000
  Ag2 Ag 0.43594 0.43594 0.69217 1.00000
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